1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

About 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 74492808) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name	1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID	74492808
Molecular Formula	C27H34FN5O3
Molecular Weight	495.60 g/mol
Exact Mass	495.26
IUPAC Name	1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES	COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC3CNNC3c3ccc(F)cc3)CC2)C1=O
InChI	InChI=1S/C27H34FN5O3/c1-36-16-15-32-25(34)27(33(26(32)35)18-20-5-3-2-4-6-20)11-13-31(14-12-27)19-22-17-29-30-24(22)21-7-9-23(28)10-8-21/h2-10,22,24,29-30H,11-19H2,1H3
InChIKey	WULQYFUCSSQUJZ-UHFFFAOYSA-N
XLogP	2.54
TPSA	77.15 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 74492808) is 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC3CNNC3c3ccc(F)cc3)CC2)C1=O.

What is the InChIKey of 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is WULQYFUCSSQUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-36-16-15-32-25(34)27(33(26(32)35)18-20-5-3-2-4-6-20)11-13-31(14-12-27)19-22-17-29-30-24(22)21-7-9-23(28)10-8-21/h2-10,22,24,29-30H,11-19H2,1H3.

What are the key properties of 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 495.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-8-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 74492808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).